(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C18H15FN4O4S — CID 7816636

IUPAC(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C18H15FN4O4S/c1-10-3-5-12(6-4-10)17-21-22-18(27-17)28-11(2)16(24)20-13-7-8-14(19)15(9-13)23(25)26/h3-9,11H,1-2H3,(H,20,24)/t11-/m0/s1
InChIKeyFAQLJOBQMFOUOJ-NSHDSACASA-N
MW402.41 g/mol
LogP4.21
Rot. Bonds6

About (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7816636) has the molecular formula C18H15FN4O4S and a molecular weight of 402.41 g/mol. Its IUPAC name is (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID7816636
Molecular FormulaC18H15FN4O4S
Molecular Weight402.41 g/mol
Exact Mass402.08
IUPAC Name(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C18H15FN4O4S/c1-10-3-5-12(6-4-10)17-21-22-18(27-17)28-11(2)16(24)20-13-7-8-14(19)15(9-13)23(25)26/h3-9,11H,1-2H3,(H,20,24)/t11-/m0/s1
InChIKeyFAQLJOBQMFOUOJ-NSHDSACASA-N
XLogP4.21
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8663258
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 78762985
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556817
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 112783810
(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889514
N-(3-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78722375
(2R)-N-(4-acetamidophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7815978
N-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78564518
N-(2,5-difluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78722399
(2S)-N-(3-chlorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556659
(2R)-N-(2,6-difluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8552931
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8553257

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 7816636) is (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is FAQLJOBQMFOUOJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H15FN4O4S/c1-10-3-5-12(6-4-10)17-21-22-18(27-17)28-11(2)16(24)20-13-7-8-14(19)15(9-13)23(25)26/h3-9,11H,1-2H3,(H,20,24)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 402.41 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7816636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).